GENERAL INFO

Title: 000095074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -671.817449864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1725 -0.1764 -0.4168 1.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9373 -105.0824 -86.8253 1.0798 0.0908 1.1870

JOB |

Energies

Energy Value Units
SCF Done: -671.817354076 Eh
Zero-point correction 0.269391 Eh
Thermal correction to Energy 0.283487 Eh
Thermal correction to Enthalpy 0.284431 Eh
Thermal correction to Gibbs Free Energy 0.227347 Eh
Sum of electronic and zero-point Energies -671.547963 Eh
Sum of electronic and thermal Energies -671.533867 Eh
Sum of electronic and thermal Enthalpies -671.532923 Eh
Sum of electronic and thermal Free Energies -671.590008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1700 -0.0455 0.4562 1.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6598 -104.0223 -87.9384 -0.8084 0.3505 4.4604

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